N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

C33H44F2N8O4S2Si — CID 174111555

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 174111555) has the molecular formula C33H44F2N8O4S2Si and a molecular weight of 746.98 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• PubChem CID: 174111555
• Molecular Formula: C33H44F2N8O4S2Si
• Molecular Weight: 746.98 g/mol
• Exact Mass: 746.27
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• SMILES: Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(N3CC4CCC(C3)C4C(=O)N3CCCC3)c21
• InChI: InChI=1S/C33H44F2N8O4S2Si/c1-40-28-24(27(39-40)30-37-38-31(48-30)29(34)35)15-23(49(45,46)43(33(19-36)9-10-33)20-47-13-14-50(2,3)4)16-25(28)42-17-21-7-8-22(18-42)26(21)32(44)41-11-5-6-12-41/h15-16,21-22,26,29H,5-14,17-18,20H2,1-4H3
• InChIKey: BPNAANFSWHZCRV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 137.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.98
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 174111555) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)N(COCC[Si](C)(C)C)C3(C#N)CC3)cc(N3CC4CCC(C3)C4C(=O)N3CCCC3)c21.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The InChIKey is BPNAANFSWHZCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N8O4S2Si/c1-40-28-24(27(39-40)30-37-38-31(48-30)29(34)35)15-23(49(45,46)43(33(19-36)9-10-33)20-47-13-14-50(2,3)4)16-25(28)42-17-21-7-8-22(18-42)26(21)32(44)41-11-5-6-12-41/h15-16,21-22,26,29H,5-14,17-18,20H2,1-4H3.

What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 746.98 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.2.1]octan-3-yl]-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 174111555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).